5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid

C18H15F3N4O3 — CID 178097612

IUPAC5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)c(CNc3ccc(C(=O)O)nc3)cc2c(=O)n1C
InChIInChI=1S/C18H15F3N4O3/c1-9-24-15-6-13(18(19,20)21)10(5-12(15)16(26)25(9)2)7-22-11-3-4-14(17(27)28)23-8-11/h3-6,8,22H,7H2,1-2H3,(H,27,28)
InChIKeyISFBXHAJGWXZSU-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.97
Rot. Bonds4

About 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid

5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid (PubChem CID 178097612) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid
PubChem CID178097612
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid
SMILESCc1nc2cc(C(F)(F)F)c(CNc3ccc(C(=O)O)nc3)cc2c(=O)n1C
InChIInChI=1S/C18H15F3N4O3/c1-9-24-15-6-13(18(19,20)21)10(5-12(15)16(26)25(9)2)7-22-11-3-4-14(17(27)28)23-8-11/h3-6,8,22H,7H2,1-2H3,(H,27,28)
InChIKeyISFBXHAJGWXZSU-UHFFFAOYSA-N
XLogP2.97
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-[[(1S)-1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 178097363
methyl 5-[1-[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]ethylamino]pyridine-2-carboxylate
CID 178097328
6-methyl-5-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid
CID 178097734
2-(2,3-dimethyl-4-oxoquinazolin-6-yl)acetamide
CID 123402793
methyl (3S)-1-[4-[[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]methylamino]benzoyl]piperidine-3-carboxylate
CID 178097724
6-[1-[[6-(2,6-dimethylmorpholine-4-carbonyl)-4-fluoro-3-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
CID 178098001
5-(2-methylsulfonylethylamino)pyridine-2-carboxylic acid
CID 115490610
5-[(3,4-difluorophenyl)methylamino]pyridine-2-carboxylic acid
CID 115490715
5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxylic acid
CID 115490932
5-[4-methyl-3-(trifluoromethyl)anilino]pyrazine-2-carboxylic acid
CID 107372402
5-[(2,5-dichloro-3-hydroxyphenyl)methylamino]pyridine-2-carboxylic acid
CID 86292288
2-methyl-6-[[4-[1-(2-methylpiperazin-1-yl)ethenyl]anilino]methyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097456

Frequently Asked Questions

What is the IUPAC name of 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid (CID 178097612) is 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid is Cc1nc2cc(C(F)(F)F)c(CNc3ccc(C(=O)O)nc3)cc2c(=O)n1C.
What is the InChIKey of 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid?
The InChIKey is ISFBXHAJGWXZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-9-24-15-6-13(18(19,20)21)10(5-12(15)16(26)25(9)2)7-22-11-3-4-14(17(27)28)23-8-11/h3-6,8,22H,7H2,1-2H3,(H,27,28).
What are the key properties of 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid?
5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 392.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,3-dimethyl-4-oxo-7-(trifluoromethyl)quinazolin-6-yl]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 178097612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).